It may happen. There is no reason to assume that the energy will go down
monotonically with increasing number of k-points
Paolo
On 3/27/23 10:34, marekgocnik via users wrote:
Hello everyone,
I would like to ask about an energy dip that occurs while finding the
k-point convergence of TiB2 structure. The output energies are listed
below.
k- points, total energy
5 -206.8480
7 -206.8499
9 -206.8494
11 -206.8494
13 -206.8495
15 -206.8496
As you can see, there is a dip at k=7, although this energy difference
occurs in the 4. decimal place, still looks kind of odd. Have you got
any experience with this phenomenon?
Have a nice day
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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